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You searched for: subject:"Hartree-Fock"
[texts]Projected Hamiltonian approach to polyatomic systems - Smith, Jack A.
Keywords: Binding energy; Hartree-Fock approximation
Downloads: 194
[texts]Vibrational and electronic oscillator strengths of LiO (Volume 76A) - Marchetti, M.
Journal of Research of the National Bureau of Standards
Keywords: A2S; electronic transition probabilities; Hartree-Fock; LiO, vibrational transition probabilities; X2II
Downloads: 51
[texts]Generalized mean fields for trapped atomic Bose-Einstein condensates (Volume 101) - Proukakis, N.P.
Journal of Research of the National Institute of Standards and Technology
Keywords: mean-field theory; evaporative cooling; Hartree-Fock-Bogoliubov approximation; kinetics of Bose-Einstein condensation
Downloads: 63
[texts]Test of a kinetics scheme: Emission in H(2S) + NO(2?) (Volume 73A) - Krauss, M.
Journal of Research of the National Bureau of Standards
Keywords: Hartree-Fock; HNO(1A', 3A, 1A'); interaction energy; ionic state; radiative recombination; reaction barrier
Downloads: 41
[texts]Interaction energy surfaces for Li(22S) and Li (22P) with H2 (Volume 72A) - Krauss, M.
Journal of Research of the National Bureau of Standards
Keywords: Energy surface; Li(22S); Li(22P); H2(X1S+g); Hartree-Fock; energy transfer; resonance state; charge-transfer
Downloads: 41
[movies]3.320 Atomistic Computer Modeling of Materials, Spring 2005
This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and tra...
Keywords: simulation; computer simulation; atomistic computer simulations; Density-functional theory; DFT; Hartree-Fock; total-energy pseudopotential; thermodynamics; thermodynamic ensembles; quantum mechanics; first-principles; Monte Carlo sampling; molecular dynamics; finite temperature; Free energies; phase transitions; Coarse-graining; mesoscale model; nanotube; alloy
Downloads: 14,055
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